5-bromo-4-(3,4-dimethylphenyl)pyrimidine

• ChemBase ID: 75541
• Molecular Formular: C12H11BrN2
• Molecular Mass: 263.13314
• Monoisotopic Mass: 262.01056036
• SMILES: n1cnc(c(c1)Br)c1cc(c(cc1)C)C
• Canonical SMILES: Brc1cncnc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H11BrN2/c1-8-3-4-10(5-9(8)2)12-11(13)6-14-7-15-12/h3-7H,1-2H3
• InChIKey: TYVXESWZRHOVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(3,4-dimethylphenyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(3,4-dimethylphenyl)pyrimidine
• Synonyms: 5-Bromo-4-(3,4-dimethylphenyl)pyrimidine 98%

Database IDs

• MDL Number: MFCD09800943
• PubChem SID: 162040459
• PubChem CID: 26369918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8783615
• LogD (pH = 7.4): 3.878406
• Log P: 3.8784065
• Molar Refractivity: 65.1917 cm^3
• Polarizability: 25.694693 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant